Sharif Digital Repository

MD simulations were used for investigation on the kinetic formation of Ni-Pd nanoalloys at different simulation times. We have examined excess energies and bond order parameters for initial gas phase compositions including pure Ni, and Pd, and also Ni0.2Pd0.8, Ni0.4Pd0.6, Ni0.6Pd0.4, Ni0.8Pd0.2 concentrations. Excess energies for created Ni-Pd nanoalloys exhibit more instabilities for larger nanoparticles. Also, bond order results demonstrate amorphous structures for all of created nanoclusters. Moreover, number of formed clusters for pure Ni at 5 ns is more than pure Pd nanoclusters and number of formed clusters decreases when Pd is doped in pure Ni nanocluster. © 2017 Elsevier B.V  

The great promise of electrochemical water splitting for green and sustainable hydrogen fuel production has motivated researchers to strive for more efficient and low-cost catalysts based on non-precious metals. In this study, MoS2 nanoflowers decorated with CuCo2O4 were successfully synthesized, and their catalytic activities toward the electrochemical hydrogen evolution reaction (HER) in an alkaline medium were investigated. The composition, structure, and morphology of the as-synthesized catalysts were explored by various techniques such as FT-IR, XRD, BET, SEM, and TEM. To maximize the catalytic activity, the composition of the nanocomposites was systematically varied. Catalytic results... 

The development of efficient and cost-effective catalysts for the oxygen evolution reaction is highly desirable for applications that are based on sustainable and clean technologies. In this study, we report the synthesis of a series of cerium(iv) oxide and nickel diselenide nanocomposites (NiSe2/CeO2) as efficient electrocatalysts for the oxygen evolution reaction in an alkaline medium. The ratios of the two substances were optimized to reach the highest catalytic activity. The structure and morphology of synthesized materials were investigated by XRD, FE-SEM, EDX, BET, XPS, and TEM techniques. It was observed that the nanocomposite with a 10 : 1 mass ratio of NiSe2to CeO2showed the best... 

The oxygen evolution reaction (OER) with its sluggish kinetics has imposed a significant barrier to the sustainable and green generation of hydrogen fuel (via electrolysis of water) and the development of metal-air batteries. In this study, we report an efficient and novel OER electrocatalyst based on NiSe2nanoparticles (NPs) and the naturally abundant halloysite clay mineral. The NiSe2/halloysite nanocomposite (NiSe2/H) was prepared by a simple one-step hydrothermal route. The electrocatalytic performance of the as-synthesized nanocomposite and its components (pristine NiSe2and halloysite) toward OER in 1.0 KOH solution was examined. The NiSe2/H nanocomposite exhibited a significantly... 

Developing high-performance and cheap electrocatalysts to boost the indolent kinetics of the oxygen evolution reaction (OER) is pivotal for the green and efficient production of molecular hydrogen and the advancement of metal-air batteries. Here, we report the synthesis, characterization, and OER catalytic activity of a series of novel nanocomposites comprising FeSe2 nanoparticles and the naturally abundant halloysite clay mineral. The FeSe2/halloysite nanocomposites (FeSe2/H) were prepared via a simple one-step hydrothermal route. The halloysite content of the nanocomposites was systematically varied to achieve the maximum electrocatalytic performance toward OER in 1.0 M KOH solution. It... 

In this work Halloysite nanotubes were used to synthesis a series of modified acrylamide/Quince seeds-based hydrogels (Poly (AAm-co-QS)/Haln). The as-prepared Poly (AAm-co-QS)/Haln hydrogels displayed improved performance as adsorbent in elimination of methylene blue (MB) from aqueous solution. The structures of the prepared Poly (AAm-co-QS)/Haln hydrogels were identified by XRD, FT-IR, FE-SEM, BET, TGA and EDX. Effect of pH value on the swelling behavior and dye adsorption performance of as-prepared hydrogels was explored. The adsorption MB results suggested that the adsorption kinetics fitted the pseudo-second-order model. The adsorption experiments at various pH condition indicated that... 

In this study, a series of Zirconium-based MOF and chitosan composites (MOF-808/chitosan) were synthesized as efficient adsorbent for Cr(VI) ions elimination from aqueous solution. MOF-808/chitosan structure and morphology was characterized by FE-SEM, EDX, XRD, BET, zeta potential analysis, FT-IR, XPS techniques. The kinetic studies ascertained that Cr(VI) adsorption over MOF-808/chitosan followed pseudo-second-order kinetic model. The adsorption isotherms fitted the Langmuir isotherm model, implying on homogeneously adsorption of Cr(VI) on the surface of MOF-808/chitosan. According to the Langmuir model, the maximum capacity was obtained to be 320.0 mg/g at pH 5. Thermodynamic investigation... 

To solve the controversy, regarding the existence of an analytic solution to the 1-D Ising model with nearest-neighbor (NN) and next-nearest-neighbor (NNN) interactions in the presence of a magnetic field, we apply the transfer matrix method to solve the 1-D Ising model in the presence of a magnetic field, taking both NN and NNN interactions into account. We show that it is possible to write a transfer matrix only if the number of sites is even. Even in such a case, it is impossible to diagonalize the transfer matrix in an analytic form. Therefore, we employ a numerical method to obtain the eigenvalues of the transfer matrix. Moreover, the heat capacity, magnetization, and magnetic... 

In this study, a ternary ZnO@spinel cobalt ferrite@carbon nanotube magnetic photocatalyst (ZSCF@CNT) was successfully synthesized and used to activate peroxymonosulfate (PMS) for Cefixime (CFX) antibiotic degradation under UVC irradiation. The morphology, optical, structural, and physicochemical properties of ZSCF@CNT were characterized and analyzed by XPS, XRD, FESEM-EDX, TEM, BET, VSM, UV–vis DRS and PL analysis. The results indicated that the ternary ZSCF@CNT photocatalyst exhibited superior catalytic activity on CFX elimination than that of individual components and binary composite catalysts, in which CFX with was rapidly removed under UVC irradiation and PMS. The effect of operational... 

In this work, hot tension tests were conducted on as cast and wrought samples of a high carbon high chromium tool steel to study the hot workability under the rolling conditions. The flow curves illustrate the classical shape of dynamic recrystallization (DRX). It is observed that broken carbide nets in the wrought samples result in lower deformation activation energy 398. kJ/mol in comparison to the as cast samples 432. kJ/mol. Necking strains were calculated using the inflection point of the work-hardening (θ) vs. stress curves. Wrought samples show higher hot ductility and lower maximum stress than the as cast ones. It is shown that lower activation energy of deformation and lower stress... 

In this research a computer model based on elasto hydrodynamic fluid film lubrication is developed in order to calculate the torque transmission efficiency of a half-toroidal CVT variator. Validation of this model is verified by comparing the experimental and the model results. Sensitivity of torque transmission efficiency to eleven parameters is investigated. These parameters are: dimensionless roller curvature, aspect ratio, half cone angle, fluid viscosity index, pressure constant for Roelands model, input rotational velocity, absolute viscosity at atmospheric pressure, Young modulus of disks and power rollers, Poisson ratio of disks and power rollers, number of power rollers and variator... 

In this research a model is developed which calculates the torque transmission efficiency of a half-toroidal CVT as a function of variator geometry, gear ratio and input torque. The different criteria which are considered to be important in a half toroidal CVT performance are torque transmission efficiency, variator weight, roller fatigue life and bearing torque loss. Variation of geometrical characteristics such as roller curvature, number of power rollers, aspect ratio and half cone angle affect these criteria in different ways. Therefore, in order to find the optimal quantity for each geometrical parameter an optimization problem should be developed. The objective function of this...